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Compile Data Set for Download or QSAR

Found 23 hits of kd data for polymerid = 2295,49000651,49000652   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391709
PNG
(CHEMBL2146802)
Show SMILES CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C24H28ClN3O/c1-2-3-14-27-15-6-7-20(27)17-28-24(29)22-9-5-4-8-21(22)23(26-28)16-18-10-12-19(25)13-11-18/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m1/s1
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n/an/an/a 0.0398n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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n/an/an/a 0.0870n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391708
PNG
(CHEMBL1767136)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C21H22ClN3O/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(22)11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3/t17-/m1/s1
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n/an/an/a 0.100n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391697
PNG
(CHEMBL2146806)
Show SMILES CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
Show InChI InChI=1S/C23H27ClN4O/c1-2-3-12-27-13-4-5-19(27)16-28-23(29)20-10-11-25-15-21(20)22(26-28)14-17-6-8-18(24)9-7-17/h6-11,15,19H,2-5,12-14,16H2,1H3/t19-/m1/s1
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n/an/an/a 0.100n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/an/a 0.200n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/an/a 0.200n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391698
PNG
(CHEMBL2146801)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
Show InChI InChI=1S/C22H25ClN4O2/c1-29-12-11-26-10-2-3-18(26)15-27-22(28)19-8-9-24-14-20(19)21(25-27)13-16-4-6-17(23)7-5-16/h4-9,14,18H,2-3,10-13,15H2,1H3/t18-/m1/s1
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n/an/an/a 0.251n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391702
PNG
(CHEMBL2146809)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
Show InChI InChI=1S/C20H21ClN4O/c1-24-11-3-4-16(24)13-25-20(26)17-5-2-10-22-19(17)18(23-25)12-14-6-8-15(21)9-7-14/h2,5-10,16H,3-4,11-13H2,1H3/t16-/m1/s1
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n/an/an/a 0.316n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391707
PNG
(CHEMBL2146805)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
Show InChI InChI=1S/C20H21ClN4O/c1-24-10-2-3-16(24)13-25-20(26)17-8-9-22-12-18(17)19(23-25)11-14-4-6-15(21)7-5-14/h4-9,12,16H,2-3,10-11,13H2,1H3/t16-/m1/s1
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n/an/an/a 0.316n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391700
PNG
(CHEMBL2146807)
Show SMILES CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
Show InChI InChI=1S/C23H27ClN4O/c1-2-3-13-27-14-5-6-19(27)16-28-23(29)22-20(7-4-12-25-22)21(26-28)15-17-8-10-18(24)11-9-17/h4,7-12,19H,2-3,5-6,13-16H2,1H3/t19-/m1/s1
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n/an/an/a 0.316n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391699
PNG
(CHEMBL2146484)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
Show InChI InChI=1S/C20H21ClN4O/c1-24-11-3-4-16(24)13-25-20(26)19-17(5-2-10-22-19)18(23-25)12-14-6-8-15(21)9-7-14/h2,5-10,16H,3-4,11-13H2,1H3/t16-/m1/s1
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n/an/an/a 0.501n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391701
PNG
(CHEMBL2146808)
Show SMILES COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
Show InChI InChI=1S/C22H25ClN4O2/c1-29-13-12-26-11-3-4-18(26)15-27-22(28)21-19(5-2-10-24-21)20(25-27)14-16-6-8-17(23)9-7-16/h2,5-10,18H,3-4,11-15H2,1H3/t18-/m1/s1
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n/an/an/a 0.794n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/an/a 0.794n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
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n/an/an/a 0.794n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391696
PNG
(CHEMBL2146813)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccncc23)cc1
Show InChI InChI=1S/C38H48ClN5O2/c39-32-15-11-31(12-16-32)27-37-36-28-40-20-19-35(36)38(45)44(41-37)29-33-10-7-25-43(33)24-6-3-9-30-13-17-34(18-14-30)46-26-8-23-42-21-4-1-2-5-22-42/h11-20,28,33H,1-10,21-27,29H2/t33-/m1/s1
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n/an/an/a 1n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50418271
PNG
(CHEMBL1767167)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C40H51ClN4O2/c41-34-20-16-33(17-21-34)30-39-37-14-5-6-15-38(37)40(46)45(42-39)31-35-13-10-28-44(35)27-9-3-4-12-32-18-22-36(23-19-32)47-29-11-26-43-24-7-1-2-8-25-43/h5-6,14-23,35H,1-4,7-13,24-31H2/t35-/m1/s1
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n/an/an/a 1.26n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50418269
PNG
(CHEMBL1767165)
Show SMILES COc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C40H52N4O3/c1-46-35-20-18-33(19-21-35)30-39-37-14-4-5-15-38(37)40(45)44(41-39)31-34-13-10-28-43(34)27-9-6-12-32-16-22-36(23-17-32)47-29-11-26-42-24-7-2-3-8-25-42/h4-5,14-23,34H,2-3,6-13,24-31H2,1H3/t34-/m1/s1
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n/an/an/a 1.26n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391706
PNG
(CHEMBL2146804)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
Show InChI InChI=1S/C20H21ClN4O/c1-24-10-2-3-16(24)13-25-20(26)18-12-22-9-8-17(18)19(23-25)11-14-4-6-15(21)7-5-14/h4-9,12,16H,2-3,10-11,13H2,1H3/t16-/m1/s1
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n/an/an/a 2.51n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/an/a 3.10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50418270
PNG
(CHEMBL1767166)
Show SMILES Oc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C39H50N4O3/c44-34-19-15-32(16-20-34)29-38-36-13-3-4-14-37(36)39(45)43(40-38)30-33-12-9-27-42(33)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-41-23-6-1-2-7-24-41/h3-4,13-22,33,44H,1-2,5-12,23-30H2/t33-/m1/s1
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n/an/an/a 3.98n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal...


J Med Chem 54: 2183-95 (2011)


Article DOI: 10.1021/jm1013874
BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50391705
PNG
(CHEMBL2146812)
Show SMILES CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
Show InChI InChI=1S/C19H20ClN5O/c1-24-10-2-3-15(24)12-25-19(26)18-17(21-8-9-22-18)16(23-25)11-13-4-6-14(20)7-5-13/h4-9,15H,2-3,10-12H2,1H3/t15-/m1/s1
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n/an/an/a 3.98n/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay


Bioorg Med Chem 20: 6097-108 (2012)


Article DOI: 10.1016/j.bmc.2012.08.032
BindingDB Entry DOI: 10.7270/Q2NG4RQC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50175517
PNG
((R)-2-Benzyloxycarbonylamino-3-[4-(10,11-dihydro-5...)
Show SMILES OC(=O)[C@@H](CN1CCC(CC1)OC1c2ccccc2CCc2ccccc12)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H34N2O5/c34-30(35)28(32-31(36)37-21-22-8-2-1-3-9-22)20-33-18-16-25(17-19-33)38-29-26-12-6-4-10-23(26)14-15-24-11-5-7-13-27(24)29/h1-13,25,28-29H,14-21H2,(H,32,36)(H,34,35)/t28-/m1/s1
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n/an/an/a 410n/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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n/an/an/a 5.40E+3n/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair